Molecule card · MolClass #92464

AZM465

AZM465: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92464
InChIKey: WAAZWZXNFNZGJV-NGIYPOHESA-N
Canonical SMILES: [H]C2(CC2([H])(c1ccccc1))(Nc5nc(nc3c5(nnn3C4([H])(CC([H])(OCCO)C([H])(O)C4([H])(O))))SCCC)
Standard InChI: InChI=1S/C23H30N6O4S/c1-2-10-34-23-25-21(24-15-11-14(15)13-6-4-3-5-7-13)18-22(26-23)29(28-27-18)16-12-17(33-9-8-30)20(32)19(16)31/h3-7,14-17,19-20,30-32H,2,8-12H2,1H3,(H,24,25,26)/t14-,15+,16+,17-,19-,20+/m0/s1
Stored Murcko scaffold: n1nn(c2ncnc(NC3CC3c4ccccc4)c12)C5CCCC5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

AZM489#92487
AZM491#92489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.691; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM465